2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium

C57H51IrN4- — CID 166502162

About 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium

2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium (PubChem CID 166502162) has the molecular formula C57H51IrN4- and a molecular weight of 984.28 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
• PubChem CID: 166502162
• Molecular Formula: C57H51IrN4-
• Molecular Weight: 984.28 g/mol
• Exact Mass: 984.37
• IUPAC Name: 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
• SMILES: CCCCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)cn3)[c-]cc1-2.[Ir]
• InChI: InChI=1S/C57H51N4.Ir/c1-8-9-14-36-19-30-45-46-31-24-39(34-50(46)57(49(45)33-36)47-17-12-10-15-43(47)44-16-11-13-18-48(44)57)51-32-25-40(35-58-51)54-60-52(37-20-26-41(27-21-37)55(2,3)4)59-53(61-54)38-22-28-42(29-23-38)56(5,6)7;/h10-13,15-23,25-35H,8-9,14H2,1-7H3;/q-1
• InChIKey: LCRVDZWGJJQFHH-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.28
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium?

The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium (CID 166502162) is 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium.

What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium?

The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium is CCCCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)cn3)[c-]cc1-2.[Ir].

What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium?

The InChIKey is LCRVDZWGJJQFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N4.Ir/c1-8-9-14-36-19-30-45-46-31-24-39(34-50(46)57(49(45)33-36)47-17-12-10-15-43(47)44-16-11-13-18-48(44)57)51-32-25-40(35-58-51)54-60-52(37-20-26-41(27-21-37)55(2,3)4)59-53(61-54)38-22-28-42(29-23-38)56(5,6)7;/h10-13,15-23,25-35H,8-9,14H2,1-7H3;/q-1;.

What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium?

2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium has a molecular weight of 984.28 g/mol, XLogP of 14.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium is sourced from PubChem (CID 166502162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).